PC-Compounds ::= { { id { id cid 44565095 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { f, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 28, 14, 15, 6, 7, 8, 10, 13, 38, 26, 27, 12, 16, 14, 29, 30, 15, 31, 32, 10, 11, 17, 12, 13, 18, 33, 19, 34, 35, 36, 37, 17, 39, 40, 22, 23, 20, 21, 24, 41, 25, 42, 26, 43, 27, 44, 28, 45, 28, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 63076, 10, -4 }, { -73558, 10, -4 }, { -46538, 10, -4 }, { 115, 10, -3 }, { 36216, 10, -4 }, { -32864, 10, -4 }, { -54788, 10, -4 }, { -51311, 10, -4 }, { -5545, 10, -4 }, { -10017, 10, -4 }, { 8678, 10, -4 }, { -23595, 10, -4 }, { 12496, 10, -4 }, { -69429, 10, -4 }, { -66141, 10, -4 }, { -28691, 10, -4 }, { -15075, 10, -4 }, { 18031, 10, -4 }, { 25612, 10, -4 }, { 34383, 10, -4 }, { 29496, 10, -4 }, { 17909, 10, -4 }, { 27235, 10, -4 }, { 47038, 10, -4 }, { 42151, 10, -4 }, { 27124, 10, -4 }, { 36034, 10, -4 }, { 50922, 10, -4 }, { -53565, 10, -4 }, { -51809, 10, -4 }, { -45839, 10, -4 }, { -49879, 10, -4 }, { -26528, 10, -4 }, { -71155, 10, -4 }, { -7573, 10, -3 }, { -70009, 10, -4 }, { -6785, 10, -3 }, { 929, 10, -4 }, { -35927, 10, -4 }, { -12013, 10, -4 }, { 31524, 10, -4 }, { 22815, 10, -4 }, { 10925, 10, -4 }, { 27623, 10, -4 }, { 53864, 10, -4 }, { 45185, 10, -4 }, { 2745, 10, -3 }, { 4339, 10, -3 } }, y { { 30066, 10, -4 }, { 9549, 10, -4 }, { 2241, 10, -4 }, { 14366, 10, -4 }, { -38545, 10, -4 }, { -701, 10, -4 }, { -343, 10, -3 }, { 14987, 10, -4 }, { -6854, 10, -4 }, { 6344, 10, -4 }, { -6465, 10, -4 }, { 9727, 10, -4 }, { 6716, 10, -4 }, { -3526, 10, -4 }, { 13913, 10, -4 }, { -13964, 10, -4 }, { -172, 10, -2 }, { -1736, 10, -3 }, { 12779, 10, -4 }, { 9478, 10, -4 }, { 21923, 10, -4 }, { -27307, 10, -4 }, { -17993, 10, -4 }, { 15318, 10, -4 }, { 27763, 10, -4 }, { -37592, 10, -4 }, { -28694, 10, -4 }, { 2446, 10, -3 }, { 2784, 10, -4 }, { -13648, 10, -4 }, { 17715, 10, -4 }, { 22889, 10, -4 }, { 20134, 10, -4 }, { -10557, 10, -4 }, { -6636, 10, -4 }, { 23707, 10, -4 }, { 6988, 10, -4 }, { 24446, 10, -4 }, { -22045, 10, -4 }, { -27593, 10, -4 }, { 2435, 10, -4 }, { 24591, 10, -4 }, { -27164, 10, -4 }, { -10519, 10, -4 }, { 1276, 10, -3 }, { 34873, 10, -4 }, { -45588, 10, -4 }, { -29663, 10, -4 } }, z { { -2599, 10, -4 }, { -2092, 10, -4 }, { 445, 10, -4 }, { -89, 10, -3 }, { 2645, 10, -4 }, { 527, 10, -4 }, { -10311, 10, -4 }, { 5919, 10, -4 }, { 719, 10, -4 }, { -2, 10, -2 }, { 558, 10, -4 }, { -32, 10, -3 }, { -44, 10, -3 }, { -6064, 10, -4 }, { 9294, 10, -4 }, { 1451, 10, -4 }, { 156, 10, -3 }, { 1267, 10, -4 }, { -1006, 10, -4 }, { -11339, 10, -4 }, { 8785, 10, -4 }, { -8449, 10, -4 }, { 1167, 10, -3 }, { -11878, 10, -4 }, { 8246, 10, -4 }, { -7316, 10, -4 }, { 11903, 10, -4 }, { -2086, 10, -4 }, { -1927, 10, -3 }, { -12895, 10, -4 }, { 1502, 10, -3 }, { -1554, 10, -4 }, { -1189, 10, -4 }, { 2174, 10, -4 }, { -14456, 10, -4 }, { 12282, 10, -4 }, { 17626, 10, -4 }, { -1638, 10, -4 }, { 226, 10, -3 }, { 2342, 10, -4 }, { -19115, 10, -4 }, { 16939, 10, -4 }, { -16755, 10, -4 }, { 1953, 10, -3 }, { -19927, 10, -4 }, { 15873, 10, -4 }, { -14642, 10, -4 }, { 19819, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A8026700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 883879, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50839, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18265614278126395877", 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value fval { 1228459, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2913, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 3, 4, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 -0.15", "11 -0.05", "12 -0.15", "13 -0.2", "14 0.28", "15 0.28", "16 -0.15", "17 -0.15", "18 0.05", "19 0.05", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 0.16", "28 0.19", "3 -0.84", "33 0.15", "38 0.27", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "6 0.1", "7 0.37", "8 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 4 9 10 11 13 rings", "6 19 20 21 24 25 28 rings", "6 2 3 7 8 14 15 rings", "6 5 18 22 23 26 27 rings", "6 6 9 10 12 16 17 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }